N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide

C29H32FN5O3S — CID 163546531

About N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 163546531) has the molecular formula C29H32FN5O3S and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide
• PubChem CID: 163546531
• Molecular Formula: C29H32FN5O3S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide
• SMILES: Cc1nc(C(O)N2CC(NCCO)CCC2CNC(=O)c2cccc3cccnc23)c(-c2cccc(F)c2)s1
• InChI: InChI=1S/C29H32FN5O3S/c1-18-34-26(27(39-18)20-6-2-8-21(30)15-20)29(38)35-17-22(31-13-14-36)10-11-23(35)16-33-28(37)24-9-3-5-19-7-4-12-32-25(19)24/h2-9,12,15,22-23,29,31,36,38H,10-11,13-14,16-17H2,1H3,(H,33,37)
• InChIKey: FFMNWZBNGKPLLR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 110.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?

The IUPAC name of N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 163546531) is N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?

The canonical SMILES for N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(O)N2CC(NCCO)CCC2CNC(=O)c2cccc3cccnc23)c(-c2cccc(F)c2)s1.

What is the InChIKey of N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?

The InChIKey is FFMNWZBNGKPLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S/c1-18-34-26(27(39-18)20-6-2-8-21(30)15-20)29(38)35-17-22(31-13-14-36)10-11-23(35)16-33-28(37)24-9-3-5-19-7-4-12-32-25(19)24/h2-9,12,15,22-23,29,31,36,38H,10-11,13-14,16-17H2,1H3,(H,33,37).

What are the key properties of N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide?

N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-hydroxymethyl]-5-(2-hydroxyethylamino)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 163546531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).